The reaction mechanism of ozone （O 3） addition to the double bonds of gas phase keto-limonene was investigated using ab initio methods.Two different possibilities for O 3 addition to the double bond were considered ...The reaction mechanism of ozone （O 3） addition to the double bonds of gas phase keto-limonene was investigated using ab initio methods.Two different possibilities for O 3 addition to the double bond were considered and two corresponding van der Waals complexes （Complex 1 and Complex 2） were found for 1-endo and 2-endo.The rate constants were calculated using the transition state theory at the CCSD（T）/6-31G（d）＋ CF//B3LYP/6-31G（d,p） level.The high-pressure limit of the total rate constant at 298 K was 3.51×10-16 cm 3/（molecule·sec）,which was in a good agreement with the experimental data.展开更多
基金supported by the National Natural Science Foundation of China (No.40975073)
文摘The reaction mechanism of ozone （O 3） addition to the double bonds of gas phase keto-limonene was investigated using ab initio methods.Two different possibilities for O 3 addition to the double bond were considered and two corresponding van der Waals complexes （Complex 1 and Complex 2） were found for 1-endo and 2-endo.The rate constants were calculated using the transition state theory at the CCSD（T）/6-31G（d）＋ CF//B3LYP/6-31G（d,p） level.The high-pressure limit of the total rate constant at 298 K was 3.51×10-16 cm 3/（molecule·sec）,which was in a good agreement with the experimental data.
